VASP and EON

[rafaelbna]

Dear,

My name is Rafael, I am a PhD at the Uppsala University and a new user of EON.
I would like to perform some basin hopping calculation with vasp as the potential. However, I am facing some problem.

I would really appreciate if you could kindly give me some advices to overcome these issues.

I am trying to perform basin hopping calculation using VASP as the potential for a small Hydrogen cluster to make it simple. My problems are:

1. Using INCAR coming for example akmc-au-vasp vasp calculation never converge. If I comment EDIFFG tag then it converges but I get the error message 'vasp died unexpectedly!'. I have attached here the files I used for this test.

2. I am also trying the example akmc-au-vasp. I am getting the following error:
'IndentationError: expected an indented block'



I am looking forward to hearing from you,

kind regards,
Rafael

[mirhosseini]

I also facing the same problem. I can run the akmc-au-vasp example with some potential but not with vasp and mpi.
Could you please comment on this issue?
Thanks

[graeme]

If you can post a .tar.gz file of the calculation so that I can reproduce the problem, then I'll also try to debug it.

I see that the example in the akmc-au-vasp directory uses the mpi potential. Using this is a bit complicated, and it requires rebuilding vasp with our mpmd modification, included with the vtstcode. I suggest using the regular vasp potential and the cluster communicator. In fact, we should really have that setup in our example. I will add one this week. I will also check about the indentation error.

[rdgoliveira]

Is there any release date for this example with Vasp potential and cluster communicator?

Thank you

[graeme]

The attached example runs akmc through eon with the vasp calculator and the cluster communicator. You will have to change the system specific commands including how to submit and delete jobs, query the queue, and run vasp. I was planning to make a faster example, but this is one calculation that I had on hand. It is also included in the eon code.

[mirhosseini]

Dear Graeme,
Thanks for the example.
I am not still able to run this example. When I call eonclient I got this error message:

Loading parameter file config.ini
* [Main] job: akmc
* [Main] temperature: 300
* [Main] random_seed: 500
* [Main] checkpoint: true
* [Main] finite_difference: 0.1
* [Potential] potential: vasp
* [Debug] write_movies: True
* [Structure Comparison] distance_difference: 0.2
* [Structure Comparison] neighbor_cutoff: 3.4
* [Structure Comparison] energy_difference: 0.1
* [Structure Comparison] indistinguishable_atoms: true
* [Optimizer] opt_method: lbfgs
* [Optimizer] converged_force: 0.02
* [Optimizer] max_iterations: 250
* [Prefactor] default_value: 1e12
* [Parallel Replica] dephase_time: 250
* [Saddle Search] method: dynamics
* [Saddle Search] dynamics_temperature: 800
error: Unknown job: akmc

I used the same config file and I changed the job script according to our system .
Could you please comment on that?

Kind regards,
Hossein

[graeme]

Make sure that you run "eon" and not "eonclient" when running an akmc job.